bipin singh wrote:
Hi,
I want to run NVT equilibration for a protein molecule and want to
increase temperature gradually i.e.
from 0 to 300 K over a 20 ps, but i have some doubts regarding this:
1)Whether I should read velocities from previous steps of NVT during
gradual heating or every time i have to generate velocities for the new
temperature.
Simulated annealing does this for you, as long as you want linear heating.
2)Whether the 20ps time is appropriate for this purpose.
That's for you to decide, based on what your results indicate.
-Justin
--
/
---------------------------------
Thanks and regards
/Bipin Singh/
/
/
/
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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